8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C56H30N6O4 — CID 158177526

About 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 158177526) has the molecular formula C56H30N6O4 and a molecular weight of 850.89 g/mol. Its IUPAC name is 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 158177526
• Molecular Formula: C56H30N6O4
• Molecular Weight: 850.89 g/mol
• Exact Mass: 850.23
• IUPAC Name: 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: C1=Nc2c(n(-c3ccc4oc5cc6c(cc5c4c3)oc3ccc(-c4ccc5oc7cc8c(cc7c5c4)oc4ccc(-n5c7cccnc7c7ncccc75)cc48)cc36)c3cccnc23)CC1
• InChI: InChI=1S/C56H30N6O4/c1-5-41-53(57-17-1)54-42(6-2-18-58-54)61(41)31-11-15-47-35(23-31)39-27-49-37(25-51(39)65-47)33-21-29(9-13-45(33)63-49)30-10-14-46-34(22-30)38-26-52-40(28-50(38)64-46)36-24-32(12-16-48(36)66-52)62-43-7-3-19-59-55(43)56-44(62)8-4-20-60-56/h1-3,5-7,9-28H,4,8H2
• InChIKey: FYEHWJVZVMDTEK-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 113.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.89
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158177526) is 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C1=Nc2c(n(-c3ccc4oc5cc6c(cc5c4c3)oc3ccc(-c4ccc5oc7cc8c(cc7c5c4)oc4ccc(-n5c7cccnc7c7ncccc75)cc48)cc36)c3cccnc23)CC1.

What is the InChIKey of 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is FYEHWJVZVMDTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N6O4/c1-5-41-53(57-17-1)54-42(6-2-18-58-54)61(41)31-11-15-47-35(23-31)39-27-49-37(25-51(39)65-47)33-21-29(9-13-45(33)63-49)30-10-14-46-34(22-30)38-26-52-40(28-50(38)64-46)36-24-32(12-16-48(36)66-52)62-43-7-3-19-59-55(43)56-44(62)8-4-20-60-56/h1-3,5-7,9-28H,4,8H2.

What are the key properties of 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 850.89 g/mol, XLogP of 14.83, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[16-[16-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158177526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).